2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C37H36F9N7O2S — CID 170768814

About 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170768814) has the molecular formula C37H36F9N7O2S and a molecular weight of 813.79 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768814
• Molecular Formula: C37H36F9N7O2S
• Molecular Weight: 813.79 g/mol
• Exact Mass: 813.25
• IUPAC Name: 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)C(=O)N1CC[C@H](N(CCF)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C37H36F9N7O2S/c1-18(2)33(54)51-10-6-20(16-51)53(11-8-38)32-22-12-24(36(41,42)43)27(21-4-5-25(40)30-26(21)23(14-47)31(48)56-30)28(37(44,45)46)29(22)49-34(50-32)55-17-35-7-3-9-52(35)15-19(39)13-35/h4-5,12,18-20H,3,6-11,13,15-17,48H2,1-2H3/t19-,20+,35+/m1/s1
• InChIKey: OOSOZVPSBRMBOS-HNHROOOOSA-N
• XLogP: 8.13
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.79
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170768814) is 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is CC(C)C(=O)N1CC[C@H](N(CCF)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1.

What is the InChIKey of 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is OOSOZVPSBRMBOS-HNHROOOOSA-N. The full InChI is InChI=1S/C37H36F9N7O2S/c1-18(2)33(54)51-10-6-20(16-51)53(11-8-38)32-22-12-24(36(41,42)43)27(21-4-5-25(40)30-26(21)23(14-47)31(48)56-30)28(37(44,45)46)29(22)49-34(50-32)55-17-35-7-3-9-52(35)15-19(39)13-35/h4-5,12,18-20H,3,6-11,13,15-17,48H2,1-2H3/t19-,20+,35+/m1/s1.

What are the key properties of 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 813.79 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).